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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Feb-2020 | /2/A2 A2 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -283.63975366; eV | |||
 | 13-Feb-2020 | /2/B2 B2 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -278.46786222; eV | |||
 | 13-Feb-2020 | /2/C2 C2 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -288.39872620; eV | |||
 | 11-Oct-2022 | 20 | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -768.018126726; Eh | |||
 | 7-Dec-2021 | 20 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 27-Jul-2023 | 20_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -225.970470546; Eh | |||
 | 28-Jul-2023 | 20_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -225.970470546; Eh | |||
 | 27-Jul-2023 | 20_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -226.429472351; Eh | |||
 | 28-Jul-2023 | 20_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -226.429472351; Eh | |||
 | 4-Jun-2018 | 20DMF | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2255.94878953; Eh | |||
 | 4-Jun-2018 | 20F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2408.27321344; Eh | |||
 | 10-Nov-2022 | 21 | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -2407.07507362; Eh | |||
 | 7-Dec-2021 | 21 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | |||
 | 27-Jul-2023 | 21_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -247.994949298; Eh | |||
 | 28-Jul-2023 | 21_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -247.994949298; Eh | |||
 | 27-Jul-2023 | 21_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -248.449049906; Eh | |||
 | 28-Jul-2023 | 21_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -248.449049906; Eh | |||
 | 4-Jun-2018 | 21DMF | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2255.92882216; Eh | |||
 | 4-Jun-2018 | 21F | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2408.26890842; Eh | |||
 | 21-Oct-2021 | 21r | Mates Torres, Eric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 18 2020 15:29:06) complex | Geometry optimization | DFT | - | -159.14836754; eV |